#molecular docking

Colorectal cancer (CRC) is a multifactorial malignancy driven by dysregulated inflammatory signaling, aberrant cell proliferation, defective apoptosis, loss of tumor suppressor functions, and aberrant activation of oncogenic signaling pathways. The identification of multi-target agents capable of simultaneously modulating these interconnected pathways represents a promising therapeutic strategy. In the present study, the multi-target therapeutic potential of mangiferin, a bioactive C-glucosyl xanthone, was systematically evaluated against key CRC-associated molecular targets using structure-based molecular docking. Molecular docking was performed using AutoDock Vina against proteins involved in inflammation (TNF-α and COX-2), proliferation and angiogenesis (K-Ras, BRAF, β-catenin, VEGFR-2, and Cyclin D1), apoptosis (Bcl-2, BAX, and Caspase-3), tumor suppression (p53 and APC), and the PI3K/Akt/mTOR signaling pathway (PI3K-α, AKT, and mTOR). Protein structures were retrieved from the RCSB Protein Data Bank and docked following binding-site prediction using CASTp. Mangiferin exhibited strong to moderate binding affinities toward all selected targets, with docking scores ranging from −10.5 to −7.0 kcal/mol. The strongest binding affinity was observed with TNF-α (−10.5 kcal/mol), followed by AKT (−10.3 kcal/mol), COX-2 (−9.8 kcal/mol), BRAF (−9.4 kcal/mol), and PI3K-α (−9.4 kcal/mol), indicating effective targeting of inflammatory mediators and oncogenic survival signaling pathways. Moderate binding affinities were observed for VEGFR-2 and p53 (−8.5 kcal/mol), K-Ras and APC (−8.4 kcal/mol), and Bcl-2 (−8.2 kcal/mol), suggesting potential inhibition of angiogenesis, cell proliferation, and anti-apoptotic signaling. Additionally, mangiferin demonstrated favorable interactions with β-catenin (−7.7 kcal/mol), caspase-3 (−7.6 kcal/mol), mTOR (−7.5 kcal/mol), BAX (−7.1 kcal/mol), and Cyclin D1 (−7.0 kcal/mol), highlighting its capacity to modulate Wnt signaling, apoptosis, cell-cycle regulation, and PI3K/AKT/mTOR pathway components. Overall, mangiferin–protein complexes were stabilized through a combination of hydrogen bonding and hydrophobic π-interactions, supporting mangiferin as a promising multi-target phytochemical with therapeutic relevance in colorectal cancer.

Diabetes mellitus, a common metabolic disorder, demands the development of safe and affordable therapeutic agents. Traditional medicinal plants provide valuable bioactive compounds with antidiabetic and antimicrobial potential. Ctenolepis garcinii, a climber from the Cucurbitaceae family used in South Indian and Sri Lankan medicine, remains scientifically underexplored. This study investigates its phytochemical composition and biological activities using phytochemical, chromatographic, antimicrobial, and molecular docking approaches, emphasizing its antidiabetic and antimicrobial efficacy. Ethanolic extracts of C. garcinii underwent qualitative and quantitative phytochemical screening, FTIR, UV–Vis, HPLC flavonoid profiling, GC-MS volatile compound identification, antimicrobial testing against Streptococcus aureus and Candida albicans, and molecular docking targeting SPA and Sky proteins. Phytochemical analysis revealed major constituents such as alkaloids (25.90%), flavonoids (21.50%), and phenols (18.40%). FTIR confirmed hydroxyl, aliphatic and aromatic hydrocarbons, ethers, halogens, and disulfides. UV–Vis analysis showed strong absorption at 353 nm and 407 nm, indicating phenolic and flavonoid presence. HPLC detected flavonoids including naringin (15.45 µg/mL), quercetin, kaempferol, and luteolin. GC–MS identified 20 compounds, notably tetracosanal (39.55%), 3-methylene-1-oxa-spiro[3,6]decane, and 3-methyl-2-(2-oxopropyl)furan. Antimicrobial assays showed moderate inhibition zones (8 mm for S. aureus, 7 mm for C. albicans). Docking studies revealed strong binding affinities of 3-methyl-2-(2-oxopropyl)furan with SPA (-7.4 kcal/mol) and Sky proteins (−8.3 kcal/mol). Overall, C. garcinii demonstrates a rich phytochemical profile with promising antidiabetic and antimicrobial potential. The identified compounds, supported by docking results, highlight its ethnomedicinal relevance and warrant further pharmacological and toxicological studies for drug development.